LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell

units		real
atom_style	charge

read_data	data.reax
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  58 atoms
  read_data CPU = 0.000 seconds

replicate	7 8 10
Replicating atoms ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300)
  1 by 1 by 1 MPI processor grid
  32480 atoms
  replicate CPU = 0.002 seconds

velocity	all create 300.0 9999

pair_style	reax/c NULL
pair_coeff      * * ffield.reax C H O N
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)

timestep	0.1
fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style	custom step temp ke pe pxx pyy pzz etotal

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 12 13 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 1727.0 | 1727.0 | 1727.0 Mbytes
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
       0          300    29044.119   -3232140.8    22804.879   -29365.593    6302.5638   -3203096.6 
      10    299.37479     28983.59   -3232075.2    21746.783   -23987.396    7610.3039   -3203091.6 
      20    295.58549    28616.733   -3231710.1    18178.443   -10872.027     10603.19   -3203093.3 
      30    289.48845    28026.456   -3231123.3    12146.101    4985.2572    13364.258   -3203096.8 
      40    282.66408    27365.763   -3230467.5    4284.1187    18132.512     14133.51   -3203101.7 
      50    274.97007    26620.878   -3229730.4    -3718.933    25520.016    12551.903   -3203109.5 
      60    266.11301    25763.393   -3228883.8   -9271.3498    27307.451    9753.2362   -3203120.4 
      70    259.32635    25106.351   -3228237.2   -11150.623    24238.509     6578.531   -3203130.8 
      80    260.33969    25204.456   -3228344.2   -9576.4144    16737.758    3454.6426   -3203139.7 
      90     269.9021    26130.229   -3229275.5   -5905.8652    5246.3236    467.53439   -3203145.2 
     100    280.76723    27182.123   -3230330.6   -1363.6002   -8133.2093   -1689.6535   -3203148.5 
Loop time of 213.234 on 1 procs for 100 steps with 32480 atoms

Performance: 0.004 ns/day, 5923.154 hours/ns, 0.469 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157        | 157        | 157        |   0.0 | 73.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024997   | 0.024997   | 0.024997   |   0.0 |  0.01
Output  | 0.0022025  | 0.0022025  | 0.0022025  |   0.0 |  0.00
Modify  | 56.19      | 56.19      | 56.19      |   0.0 | 26.35
Other   |            | 0.01211    |            |       |  0.01

Nlocal:        32480.0 ave       32480 max       32480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        45128.0 ave       45128 max       45128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12778082
Ave neighs/atom = 393.41385
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:03:37
